(2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

C18H18ClN3O4S — CID 135800332

IUPAC(2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O4S/c1-12(18(23)20-10-11-26-14-8-6-13(19)7-9-14)21-17-15-4-2-3-5-16(15)27(24,25)22-17/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyXGLDKOCWTADYJL-LBPRGKRZSA-N
MW407.88 g/mol
LogP1.96
Rot. Bonds6

About (2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

(2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (PubChem CID 135800332) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is (2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
PubChem CID135800332
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Name(2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O4S/c1-12(18(23)20-10-11-26-14-8-6-13(19)7-9-14)21-17-15-4-2-3-5-16(15)27(24,25)22-17/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyXGLDKOCWTADYJL-LBPRGKRZSA-N
XLogP1.96
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135562857
N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 137024784
N'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]pyridine-2-carbohydrazide
CID 136827036
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596448
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756840
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756826
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 137269143
(3,4-dichlorophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135582697
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-propan-2-ylbutanamide
CID 135925775
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide
CID 135711275
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137052610
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756843

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The IUPAC name of (2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (CID 135800332) is (2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.
What is the SMILES notation for (2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The canonical SMILES for (2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCOc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The InChIKey is XGLDKOCWTADYJL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-12(18(23)20-10-11-26-14-8-6-13(19)7-9-14)21-17-15-4-2-3-5-16(15)27(24,25)22-17/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
(2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide has a molecular weight of 407.88 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is sourced from PubChem (CID 135800332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).